[1-(2-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate

C20H22BrNO5 — CID 46794748

IUPAC[1-(2-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Br)cc(C(=O)OC(C)C(=O)Nc2ccccc2C)cc1OC
InChIInChI=1S/C20H22BrNO5/c1-5-26-18-15(21)10-14(11-17(18)25-4)20(24)27-13(3)19(23)22-16-9-7-6-8-12(16)2/h6-11,13H,5H2,1-4H3,(H,22,23)
InChIKeyKDOGGPOZUNSZJD-UHFFFAOYSA-N
MW436.30 g/mol
LogP4.35
Rot. Bonds7

About [1-(2-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate

[1-(2-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate (PubChem CID 46794748) has the molecular formula C20H22BrNO5 and a molecular weight of 436.30 g/mol. Its IUPAC name is [1-(2-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate.

Molecular Properties

Compound Name[1-(2-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate
PubChem CID46794748
Molecular FormulaC20H22BrNO5
Molecular Weight436.30 g/mol
Exact Mass435.07
IUPAC Name[1-(2-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Br)cc(C(=O)OC(C)C(=O)Nc2ccccc2C)cc1OC
InChIInChI=1S/C20H22BrNO5/c1-5-26-18-15(21)10-14(11-17(18)25-4)20(24)27-13(3)19(23)22-16-9-7-6-8-12(16)2/h6-11,13H,5H2,1-4H3,(H,22,23)
InChIKeyKDOGGPOZUNSZJD-UHFFFAOYSA-N
XLogP4.35
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 55526192
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 42969701
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 43014449
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 43014447
[1-(2-methylanilino)-1-oxopropan-2-yl] 2-bromo-3,4,5-trimethoxybenzoate
CID 3656174
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 41113774
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 42973698
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 42968015
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 46619801
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362872
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362863
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
CID 46626323

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The IUPAC name of [1-(2-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate (CID 46794748) is [1-(2-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate.
What is the SMILES notation for [1-(2-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The canonical SMILES for [1-(2-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate is CCOc1c(Br)cc(C(=O)OC(C)C(=O)Nc2ccccc2C)cc1OC.
What is the InChIKey of [1-(2-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The InChIKey is KDOGGPOZUNSZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO5/c1-5-26-18-15(21)10-14(11-17(18)25-4)20(24)27-13(3)19(23)22-16-9-7-6-8-12(16)2/h6-11,13H,5H2,1-4H3,(H,22,23).
What are the key properties of [1-(2-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate?
[1-(2-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate has a molecular weight of 436.30 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate is sourced from PubChem (CID 46794748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).